3,5,7-Trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzouran-4-yl]-2,3-dihydrochromen-4-one
PubChem CID: 14849116
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| Compound Synonyms | CHEBI:176166, 3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzouran-4-yl]-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC3CC(C4CCCCC4)CC32)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols, Flavonolignans |
| Deep Smiles | OCCcccccc6OC9cccccc6)OC)))O))))))))O))))COcccO)ccc6C=O)C%10O))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Silybum marianum (milk thistle). Isosilychristin is found in coffee and coffee products and green vegetables. |
| Scaffold Graph Node Level | OC1CC(C2CCCC3OC(C4CCCCC4)CC32)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P0DMM9 |
| Iupac Name | 3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc3c2CC(c2ccccc2)O3)Oc2ccccc21 |
| Inchi Key | QYCJAWYDGRZSTO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Isosilychristin hexaacetate, isosilychristin |
| Substituent Name | 2-arylbenzofuran flavonoid, Flavonolignan, Furanoflavonoid or dihydroflavonoid, Hydroxyflavonoid, Flavanonol, Flavanone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Flavan, Phenylbenzofuran, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Benzofuran, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | 3,5,7-Trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzouran-4-yl]-2,3-dihydrochromen-4-one |
| Kingdom | Organic compounds |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Lignans, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Reference:ISBN:9788185042114